6-cyclopentyl-6-[2-(3-hydroxyphenyl)ethyl]-3-(N-phenylanilino)oxane-2,4-dione

C30H31NO4 — CID 10288650

IUPAC6-cyclopentyl-6-[2-(3-hydroxyphenyl)ethyl]-3-(N-phenylanilino)oxane-2,4-dione
SMILESO=C1CC(CCc2cccc(O)c2)(C2CCCC2)OC(=O)C1N(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H31NO4/c32-26-17-9-10-22(20-26)18-19-30(23-11-7-8-12-23)21-27(33)28(29(34)35-30)31(24-13-3-1-4-14-24)25-15-5-2-6-16-25/h1-6,9-10,13-17,20,23,28,32H,7-8,11-12,18-19,21H2
InChIKeyKPDSPDABLLMYCC-UHFFFAOYSA-N
MW469.58 g/mol
LogP5.98
Rot. Bonds7

About 6-cyclopentyl-6-[2-(3-hydroxyphenyl)ethyl]-3-(N-phenylanilino)oxane-2,4-dione

6-cyclopentyl-6-[2-(3-hydroxyphenyl)ethyl]-3-(N-phenylanilino)oxane-2,4-dione (PubChem CID 10288650) has the molecular formula C30H31NO4 and a molecular weight of 469.58 g/mol. Its IUPAC name is 6-cyclopentyl-6-[2-(3-hydroxyphenyl)ethyl]-3-(N-phenylanilino)oxane-2,4-dione.

Molecular Properties

Compound Name6-cyclopentyl-6-[2-(3-hydroxyphenyl)ethyl]-3-(N-phenylanilino)oxane-2,4-dione
PubChem CID10288650
Molecular FormulaC30H31NO4
Molecular Weight469.58 g/mol
Exact Mass469.23
IUPAC Name6-cyclopentyl-6-[2-(3-hydroxyphenyl)ethyl]-3-(N-phenylanilino)oxane-2,4-dione
SMILESO=C1CC(CCc2cccc(O)c2)(C2CCCC2)OC(=O)C1N(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H31NO4/c32-26-17-9-10-22(20-26)18-19-30(23-11-7-8-12-23)21-27(33)28(29(34)35-30)31(24-13-3-1-4-14-24)25-15-5-2-6-16-25/h1-6,9-10,13-17,20,23,28,32H,7-8,11-12,18-19,21H2
InChIKeyKPDSPDABLLMYCC-UHFFFAOYSA-N
XLogP5.98
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.58
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

6-cyclopentyl-6-[2-(4-hydroxyphenyl)ethyl]-3-(N-propylanilino)oxane-2,4-dione
CID 10238232
6-cyclopropyl-6-[2-(4-hydroxyphenyl)ethyl]-3-(N-propylanilino)oxane-2,4-dione
CID 10309784
[5-tert-butyl-4-[6-cyclopentyl-6-[2-(3-hydroxyphenyl)ethyl]-2,4-dioxooxan-3-yl]sulfanyl-2-methylphenyl] N-ethylsulfamate
CID 91572724
6-cyclopentyl-6-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3-methoxyphenyl)methyl]oxane-2,4-dione
CID 16728834
(6R)-6-cyclopentyl-6-[2-(3-fluorophenyl)ethyl]oxane-2,4-dione
CID 141134314
3-(N-cyclopentylanilino)-6-[2-(4-hydroxyphenyl)ethyl]-6-propan-2-yloxane-2,4-dione
CID 10216727
5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-2-cyclopentyl-4-hydroxy-2-[2-(3-hydroxyphenyl)ethyl]-3H-pyran-6-one
CID 54713183
(2S)-5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-2-cyclopentyl-4-hydroxy-2-[2-(3-hydroxyphenyl)ethyl]-3H-pyran-6-one
CID 54688037
6-cyclopentyl-6-[2-(4-hydroxyphenyl)ethyl]oxane-2,4-dione
CID 11779681
N-[5-tert-butyl-3-[6-cyclopentyl-6-[2-(4-hydroxyphenyl)ethyl]-2,4-dioxooxan-3-yl]sulfanyl-2-methylphenyl]benzenesulfonamide
CID 91610694
2-cyclopentyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-5-naphthalen-2-ylsulfanyl-3H-pyran-6-one
CID 54689543
6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione
CID 91292237

Frequently Asked Questions

What is the IUPAC name of 6-cyclopentyl-6-[2-(3-hydroxyphenyl)ethyl]-3-(N-phenylanilino)oxane-2,4-dione?
The IUPAC name of 6-cyclopentyl-6-[2-(3-hydroxyphenyl)ethyl]-3-(N-phenylanilino)oxane-2,4-dione (CID 10288650) is 6-cyclopentyl-6-[2-(3-hydroxyphenyl)ethyl]-3-(N-phenylanilino)oxane-2,4-dione.
What is the SMILES notation for 6-cyclopentyl-6-[2-(3-hydroxyphenyl)ethyl]-3-(N-phenylanilino)oxane-2,4-dione?
The canonical SMILES for 6-cyclopentyl-6-[2-(3-hydroxyphenyl)ethyl]-3-(N-phenylanilino)oxane-2,4-dione is O=C1CC(CCc2cccc(O)c2)(C2CCCC2)OC(=O)C1N(c1ccccc1)c1ccccc1.
What is the InChIKey of 6-cyclopentyl-6-[2-(3-hydroxyphenyl)ethyl]-3-(N-phenylanilino)oxane-2,4-dione?
The InChIKey is KPDSPDABLLMYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO4/c32-26-17-9-10-22(20-26)18-19-30(23-11-7-8-12-23)21-27(33)28(29(34)35-30)31(24-13-3-1-4-14-24)25-15-5-2-6-16-25/h1-6,9-10,13-17,20,23,28,32H,7-8,11-12,18-19,21H2.
What are the key properties of 6-cyclopentyl-6-[2-(3-hydroxyphenyl)ethyl]-3-(N-phenylanilino)oxane-2,4-dione?
6-cyclopentyl-6-[2-(3-hydroxyphenyl)ethyl]-3-(N-phenylanilino)oxane-2,4-dione has a molecular weight of 469.58 g/mol, XLogP of 5.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopentyl-6-[2-(3-hydroxyphenyl)ethyl]-3-(N-phenylanilino)oxane-2,4-dione is sourced from PubChem (CID 10288650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).